2,6-dichloro-N-[(3R)-3-[4-[2-methoxyethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,4-dimethyl-3H-pyridine-5-carboxamide

C26H39Cl2N5O4S — CID 163940074

About 2,6-dichloro-N-[(3R)-3-[4-[2-methoxyethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,4-dimethyl-3H-pyridine-5-carboxamide

2,6-dichloro-N-[(3R)-3-[4-[2-methoxyethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,4-dimethyl-3H-pyridine-5-carboxamide (PubChem CID 163940074) has the molecular formula C26H39Cl2N5O4S and a molecular weight of 588.60 g/mol. Its IUPAC name is 2,6-dichloro-N-[(3R)-3-[4-[2-methoxyethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,4-dimethyl-3H-pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 2,6-dichloro-N-[(3R)-3-[4-[2-methoxyethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,4-dimethyl-3H-pyridine-5-carboxamide
• PubChem CID: 163940074
• Molecular Formula: C26H39Cl2N5O4S
• Molecular Weight: 588.60 g/mol
• Exact Mass: 587.21
• IUPAC Name: 2,6-dichloro-N-[(3R)-3-[4-[2-methoxyethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,4-dimethyl-3H-pyridine-5-carboxamide
• SMILES: COCCONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)C2=C(Cl)N=C(Cl)CC2(C)C)CC1
• InChI: InChI=1S/C26H39Cl2N5O4S/c1-18(5-9-29-24(34)22-23(28)30-21(27)15-26(22,2)3)32-10-6-20(7-11-32)33(16-19-8-14-38-17-19)25(35)31-37-13-12-36-4/h8,14,17-18,20H,5-7,9-13,15-16H2,1-4H3,(H,29,34)(H,31,35)/t18-/m1/s1
• InChIKey: RQFZSADCPBKXNL-GOSISDBHSA-N
• XLogP: 4.71
• TPSA: 95.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.60
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(3R)-3-[4-[2-methoxyethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,4-dimethyl-3H-pyridine-5-carboxamide?

The IUPAC name of 2,6-dichloro-N-[(3R)-3-[4-[2-methoxyethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,4-dimethyl-3H-pyridine-5-carboxamide (CID 163940074) is 2,6-dichloro-N-[(3R)-3-[4-[2-methoxyethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,4-dimethyl-3H-pyridine-5-carboxamide.

What is the SMILES notation for 2,6-dichloro-N-[(3R)-3-[4-[2-methoxyethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,4-dimethyl-3H-pyridine-5-carboxamide?

The canonical SMILES for 2,6-dichloro-N-[(3R)-3-[4-[2-methoxyethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,4-dimethyl-3H-pyridine-5-carboxamide is COCCONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)C2=C(Cl)N=C(Cl)CC2(C)C)CC1.

What is the InChIKey of 2,6-dichloro-N-[(3R)-3-[4-[2-methoxyethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,4-dimethyl-3H-pyridine-5-carboxamide?

The InChIKey is RQFZSADCPBKXNL-GOSISDBHSA-N. The full InChI is InChI=1S/C26H39Cl2N5O4S/c1-18(5-9-29-24(34)22-23(28)30-21(27)15-26(22,2)3)32-10-6-20(7-11-32)33(16-19-8-14-38-17-19)25(35)31-37-13-12-36-4/h8,14,17-18,20H,5-7,9-13,15-16H2,1-4H3,(H,29,34)(H,31,35)/t18-/m1/s1.

What are the key properties of 2,6-dichloro-N-[(3R)-3-[4-[2-methoxyethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,4-dimethyl-3H-pyridine-5-carboxamide?

2,6-dichloro-N-[(3R)-3-[4-[2-methoxyethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,4-dimethyl-3H-pyridine-5-carboxamide has a molecular weight of 588.60 g/mol, XLogP of 4.71, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-N-[(3R)-3-[4-[2-methoxyethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,4-dimethyl-3H-pyridine-5-carboxamide is sourced from PubChem (CID 163940074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).